4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

C29H34F3N5O3 — CID 67774360

IUPAC4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H34F3N5O3/c30-29(31,32)40-22-11-9-21(10-12-22)36-28(39)37-15-13-19(14-16-37)26(27(33)38)35-20-7-5-18(6-8-20)24-17-34-25-4-2-1-3-23(24)25/h1-4,9-12,17-20,26,34-35H,5-8,13-16H2,(H2,33,38)(H,36,39)
InChIKeyKDXMKTNMKGKCQD-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.48
Rot. Bonds7

About 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 67774360) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID67774360
Molecular FormulaC29H34F3N5O3
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Name4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H34F3N5O3/c30-29(31,32)40-22-11-9-21(10-12-22)36-28(39)37-15-13-19(14-16-37)26(27(33)38)35-20-7-5-18(6-8-20)24-17-34-25-4-2-1-3-23(24)25/h1-4,9-12,17-20,26,34-35H,5-8,13-16H2,(H2,33,38)(H,36,39)
InChIKeyKDXMKTNMKGKCQD-UHFFFAOYSA-N
XLogP5.48
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (CID 67774360) is 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is KDXMKTNMKGKCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c30-29(31,32)40-22-11-9-21(10-12-22)36-28(39)37-15-13-19(14-16-37)26(27(33)38)35-20-7-5-18(6-8-20)24-17-34-25-4-2-1-3-23(24)25/h1-4,9-12,17-20,26,34-35H,5-8,13-16H2,(H2,33,38)(H,36,39).
What are the key properties of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 67774360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).