N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide

C31H30ClF3N4O3 — CID 71030659

IUPACN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
SMILESNCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)ccc1OC(F)(F)F
InChIInChI=1S/C31H30ClF3N4O3/c32-26-16-20(8-10-24(26)30(41)39-12-4-1-5-13-39)19-9-11-28(42-31(33,34)35)25(15-19)29(40)38-22(17-36)14-21-18-37-27-7-3-2-6-23(21)27/h2-3,6-11,15-16,18,22,37H,1,4-5,12-14,17,36H2,(H,38,40)
InChIKeyRMPPXPXNOQUOJB-UHFFFAOYSA-N
MW599.05 g/mol
LogP6.31
Rot. Bonds8

About N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide (PubChem CID 71030659) has the molecular formula C31H30ClF3N4O3 and a molecular weight of 599.05 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
PubChem CID71030659
Molecular FormulaC31H30ClF3N4O3
Molecular Weight599.05 g/mol
Exact Mass598.20
IUPAC NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
SMILESNCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)ccc1OC(F)(F)F
InChIInChI=1S/C31H30ClF3N4O3/c32-26-16-20(8-10-24(26)30(41)39-12-4-1-5-13-39)19-9-11-28(42-31(33,34)35)25(15-19)29(40)38-22(17-36)14-21-18-37-27-7-3-2-6-23(21)27/h2-3,6-11,15-16,18,22,37H,1,4-5,12-14,17,36H2,(H,38,40)
InChIKeyRMPPXPXNOQUOJB-UHFFFAOYSA-N
XLogP6.31
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide (CID 71030659) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide is NCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)ccc1OC(F)(F)F.
What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is RMPPXPXNOQUOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N4O3/c32-26-16-20(8-10-24(26)30(41)39-12-4-1-5-13-39)19-9-11-28(42-31(33,34)35)25(15-19)29(40)38-22(17-36)14-21-18-37-27-7-3-2-6-23(21)27/h2-3,6-11,15-16,18,22,37H,1,4-5,12-14,17,36H2,(H,38,40).
What are the key properties of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 599.05 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71030659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).