4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide

C28H33F2N5O2 — CID 57344231

IUPAC4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H33F2N5O2/c29-19-13-20(30)15-22(14-19)34-28(37)35-11-9-18(10-12-35)26(27(31)36)33-21-7-5-17(6-8-21)24-16-32-25-4-2-1-3-23(24)25/h1-4,13-18,21,26,32-33H,5-12H2,(H2,31,36)(H,34,37)
InChIKeyTXIULELSHXHQTQ-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.86
Rot. Bonds6

About 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide

4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide (PubChem CID 57344231) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
PubChem CID57344231
Molecular FormulaC28H33F2N5O2
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC Name4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H33F2N5O2/c29-19-13-20(30)15-22(14-19)34-28(37)35-11-9-18(10-12-35)26(27(31)36)33-21-7-5-17(6-8-21)24-16-32-25-4-2-1-3-23(24)25/h1-4,13-18,21,26,32-33H,5-12H2,(H2,31,36)(H,34,37)
InChIKeyTXIULELSHXHQTQ-UHFFFAOYSA-N
XLogP4.86
TPSA103.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 57344319
2-[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67775708
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 57344296
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid
CID 67774351
4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 67774475
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
CID 57343816
2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67776215
4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 143208558
N-(3-chloro-4-methylphenyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide
CID 24612421
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 58617703
2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 57344307
2-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11656398

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide (CID 57344231) is 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is TXIULELSHXHQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c29-19-13-20(30)15-22(14-19)34-28(37)35-11-9-18(10-12-35)26(27(31)36)33-21-7-5-17(6-8-21)24-16-32-25-4-2-1-3-23(24)25/h1-4,13-18,21,26,32-33H,5-12H2,(H2,31,36)(H,34,37).
What are the key properties of 4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 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-(3,5-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 57344231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).