N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide

C25H31F3N2O3 — CID 118202940

IUPACN-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@](NC(=O)CC(F)(F)F)(CO2)C3
InChIInChI=1S/C25H31F3N2O3/c1-32-18-5-4-17-10-20-24-7-6-22(15-33-24,29-21(31)12-25(26,27)28)14-23(24,19(17)11-18)8-9-30(20)13-16-2-3-16/h4-5,11,16,20H,2-3,6-10,12-15H2,1H3,(H,29,31)/t20-,22+,23-,24-/m1/s1
InChIKeyZIXLRXOGMVFKHJ-GNLZIIPMSA-N
MW464.53 g/mol
LogP3.73
Rot. Bonds5

About N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide

N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide (PubChem CID 118202940) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide
PubChem CID118202940
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC NameN-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@](NC(=O)CC(F)(F)F)(CO2)C3
InChIInChI=1S/C25H31F3N2O3/c1-32-18-5-4-17-10-20-24-7-6-22(15-33-24,29-21(31)12-25(26,27)28)14-23(24,19(17)11-18)8-9-30(20)13-16-2-3-16/h4-5,11,16,20H,2-3,6-10,12-15H2,1H3,(H,29,31)/t20-,22+,23-,24-/m1/s1
InChIKeyZIXLRXOGMVFKHJ-GNLZIIPMSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide
CID 126492903
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 118249483
(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-N,N-dimethyl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 126497229

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide (CID 118202940) is N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@](NC(=O)CC(F)(F)F)(CO2)C3.
What is the InChIKey of N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide?
The InChIKey is ZIXLRXOGMVFKHJ-GNLZIIPMSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-32-18-5-4-17-10-20-24-7-6-22(15-33-24,29-21(31)12-25(26,27)28)14-23(24,19(17)11-18)8-9-30(20)13-16-2-3-16/h4-5,11,16,20H,2-3,6-10,12-15H2,1H3,(H,29,31)/t20-,22+,23-,24-/m1/s1.
What are the key properties of N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide?
N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide has a molecular weight of 464.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 118202940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).