(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C36H39Cl3F3N5O3 — CID 87286873

IUPAC(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C36H39Cl3F3N5O3/c1-21-12-30(38)34(31(39)13-21)50-26-9-11-46(20-26)32-7-3-23(17-44-32)27-8-10-43-18-28(27)35(49)47(25-4-5-25)19-24-14-22(2-6-29(24)37)16-45-33(48)15-36(40,41)42/h2-3,6-7,12-14,17,25-28,43H,4-5,8-11,15-16,18-20H2,1H3,(H,45,48)/t26-,27+,28-/m0/s1
InChIKeyYOAGHSKGNFZQNM-IARZGTGTSA-N
MW753.09 g/mol
LogP7.46
Rot. Bonds11

About (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 87286873) has the molecular formula C36H39Cl3F3N5O3 and a molecular weight of 753.09 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID87286873
Molecular FormulaC36H39Cl3F3N5O3
Molecular Weight753.09 g/mol
Exact Mass751.21
IUPAC Name(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C36H39Cl3F3N5O3/c1-21-12-30(38)34(31(39)13-21)50-26-9-11-46(20-26)32-7-3-23(17-44-32)27-8-10-43-18-28(27)35(49)47(25-4-5-25)19-24-14-22(2-6-29(24)37)16-45-33(48)15-36(40,41)42/h2-3,6-7,12-14,17,25-28,43H,4-5,8-11,15-16,18-20H2,1H3,(H,45,48)/t26-,27+,28-/m0/s1
InChIKeyYOAGHSKGNFZQNM-IARZGTGTSA-N
XLogP7.46
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.09
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 87286873) is (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is YOAGHSKGNFZQNM-IARZGTGTSA-N. The full InChI is InChI=1S/C36H39Cl3F3N5O3/c1-21-12-30(38)34(31(39)13-21)50-26-9-11-46(20-26)32-7-3-23(17-44-32)27-8-10-43-18-28(27)35(49)47(25-4-5-25)19-24-14-22(2-6-29(24)37)16-45-33(48)15-36(40,41)42/h2-3,6-7,12-14,17,25-28,43H,4-5,8-11,15-16,18-20H2,1H3,(H,45,48)/t26-,27+,28-/m0/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 753.09 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 87286873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).