(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

C24H25F3N4O4 — CID 164562231

IUPAC(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCO[C@@H]1COC[C@@H]1O3
InChIInChI=1S/C24H25F3N4O4/c1-12(14-5-15(24(25,26)27)7-16(28)6-14)29-23-17-8-20-19(9-18(17)30-13(2)31-23)33-3-4-34-21-10-32-11-22(21)35-20/h5-9,12,21-22H,3-4,10-11,28H2,1-2H3,(H,29,30,31)/t12-,21-,22+/m1/s1
InChIKeyICMPHCIQSYYMQD-WLERDACDSA-N
MW490.48 g/mol
LogP4.27
Rot. Bonds3

About (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine (PubChem CID 164562231) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.

Molecular Properties

Compound Name(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
PubChem CID164562231
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCO[C@@H]1COC[C@@H]1O3
InChIInChI=1S/C24H25F3N4O4/c1-12(14-5-15(24(25,26)27)7-16(28)6-14)29-23-17-8-20-19(9-18(17)30-13(2)31-23)33-3-4-34-21-10-32-11-22(21)35-20/h5-9,12,21-22H,3-4,10-11,28H2,1-2H3,(H,29,30,31)/t12-,21-,22+/m1/s1
InChIKeyICMPHCIQSYYMQD-WLERDACDSA-N
XLogP4.27
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine with MolForge

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Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5,12-dimethyl-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 164562255
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
(7S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-14-methyl-5-(oxetan-3-yl)-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 175834467
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[[(3S)-oxolan-3-yl]methyl]pyrimido[5,4-g][1,4]benzoxazin-7-one
CID 156548144
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
CID 156537225
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(2R)-2-(oxetan-3-yloxy)propoxy]quinazolin-4-amine
CID 163261858
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
CID 171346356
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550390
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 162516070
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The IUPAC name of (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine (CID 164562231) is (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.
What is the SMILES notation for (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The canonical SMILES for (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCO[C@@H]1COC[C@@H]1O3.
What is the InChIKey of (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The InChIKey is ICMPHCIQSYYMQD-WLERDACDSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-12(14-5-15(24(25,26)27)7-16(28)6-14)29-23-17-8-20-19(9-18(17)30-13(2)31-23)33-3-4-34-21-10-32-11-22(21)35-20/h5-9,12,21-22H,3-4,10-11,28H2,1-2H3,(H,29,30,31)/t12-,21-,22+/m1/s1.
What are the key properties of (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine has a molecular weight of 490.48 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine is sourced from PubChem (CID 164562231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).