1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C35H39ClF3N5O3 — CID 163408837

IUPAC1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2
InChIInChI=1S/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/t22-,23+/m0/s1
InChIKeyVPHLBLQNXMWQOL-XZOQPEGZSA-N
MW670.18 g/mol
LogP8.18
Rot. Bonds9

About 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 163408837) has the molecular formula C35H39ClF3N5O3 and a molecular weight of 670.18 g/mol. Its IUPAC name is 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID163408837
Molecular FormulaC35H39ClF3N5O3
Molecular Weight670.18 g/mol
Exact Mass669.27
IUPAC Name1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2
InChIInChI=1S/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/t22-,23+/m0/s1
InChIKeyVPHLBLQNXMWQOL-XZOQPEGZSA-N
XLogP8.18
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.18
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 163408837) is 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2.
What is the InChIKey of 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is VPHLBLQNXMWQOL-XZOQPEGZSA-N. The full InChI is InChI=1S/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/t22-,23+/m0/s1.
What are the key properties of 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 670.18 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 163408837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).