N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide

C32H39F3N2O4 — CID 70218409

IUPACN-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(N(C)C(=O)CCc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C32H39F3N2O4/c1-36(27(39)12-7-20-5-9-23(10-6-20)32(33,34)35)24-13-14-31(40)26-17-22-8-11-25(38)29(41-2)28(22)30(31,18-24)15-16-37(26)19-21-3-4-21/h5-6,8-11,21,24,26,38,40H,3-4,7,12-19H2,1-2H3/t24?,26-,30-,31-/m1/s1
InChIKeyMXBWKXHFBQVVJU-PRAVWDRRSA-N
MW572.67 g/mol
LogP5.07
Rot. Bonds7

About N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide

N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 70218409) has the molecular formula C32H39F3N2O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID70218409
Molecular FormulaC32H39F3N2O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC NameN-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(N(C)C(=O)CCc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C32H39F3N2O4/c1-36(27(39)12-7-20-5-9-23(10-6-20)32(33,34)35)24-13-14-31(40)26-17-22-8-11-25(38)29(41-2)28(22)30(31,18-24)15-16-37(26)19-21-3-4-21/h5-6,8-11,21,24,26,38,40H,3-4,7,12-19H2,1-2H3/t24?,26-,30-,31-/m1/s1
InChIKeyMXBWKXHFBQVVJU-PRAVWDRRSA-N
XLogP5.07
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70222143
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70220659
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(4-methylphenyl)propanamide
CID 70221250
(1R,9R,10S,13R)-13-amino-17-(cyclopropylmethyl)-3-methoxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70829888
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220217
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,6-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70221273
[(1S,9R,10S,13S)-17-(cyclopropylmethyl)-13-formyl-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] acetate
CID 23649902
N-[(1S,5R)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-14-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 91526412
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 70222261

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide (CID 70218409) is N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide is COc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(N(C)C(=O)CCc1ccc(C(F)(F)F)cc1)C3.
What is the InChIKey of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MXBWKXHFBQVVJU-PRAVWDRRSA-N. The full InChI is InChI=1S/C32H39F3N2O4/c1-36(27(39)12-7-20-5-9-23(10-6-20)32(33,34)35)24-13-14-31(40)26-17-22-8-11-25(38)29(41-2)28(22)30(31,18-24)15-16-37(26)19-21-3-4-21/h5-6,8-11,21,24,26,38,40H,3-4,7,12-19H2,1-2H3/t24?,26-,30-,31-/m1/s1.
What are the key properties of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 572.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 70218409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).