(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide

C26H29ClF3N5O3 — CID 11519649

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCC(C(F)(F)F)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C26H29ClF3N5O3/c1-25(2)14-35(12-22(36)34-7-4-15(5-8-34)26(28,29)30)21(13-38-25)24(37)33-19-10-16(27)9-18-17-3-6-31-11-20(17)32-23(18)19/h3,6,9-11,15,21,32H,4-5,7-8,12-14H2,1-2H3,(H,33,37)/t21-/m0/s1
InChIKeyCAJKVRMMTHEDFG-NRFANRHFSA-N
MW552.00 g/mol
LogP4.59
Rot. Bonds4

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide (PubChem CID 11519649) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide
PubChem CID11519649
Molecular FormulaC26H29ClF3N5O3
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCC(C(F)(F)F)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C26H29ClF3N5O3/c1-25(2)14-35(12-22(36)34-7-4-15(5-8-34)26(28,29)30)21(13-38-25)24(37)33-19-10-16(27)9-18-17-3-6-31-11-20(17)32-23(18)19/h3,6,9-11,15,21,32H,4-5,7-8,12-14H2,1-2H3,(H,33,37)/t21-/m0/s1
InChIKeyCAJKVRMMTHEDFG-NRFANRHFSA-N
XLogP4.59
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide (CID 11519649) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCC(C(F)(F)F)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide?
The InChIKey is CAJKVRMMTHEDFG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3/c1-25(2)14-35(12-22(36)34-7-4-15(5-8-34)26(28,29)30)21(13-38-25)24(37)33-19-10-16(27)9-18-17-3-6-31-11-20(17)32-23(18)19/h3,6,9-11,15,21,32H,4-5,7-8,12-14H2,1-2H3,(H,33,37)/t21-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide has a molecular weight of 552.00 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 11519649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).