(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

C26H31F7N4O — CID 118753385

IUPAC(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](NCCN)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31F7N4O/c1-15-10-20(27)4-5-22(15)23-14-21(35-8-7-34)6-9-37(23)24(38)36(3)16(2)17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h4-5,10-13,16,21,23,35H,6-9,14,34H2,1-3H3/t16-,21+,23-/m1/s1
InChIKeyGODSBGCJNBWFHI-XORNHQRDSA-N
MW548.55 g/mol
LogP6.04
Rot. Bonds6

About (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 118753385) has the molecular formula C26H31F7N4O and a molecular weight of 548.55 g/mol. Its IUPAC name is (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID118753385
Molecular FormulaC26H31F7N4O
Molecular Weight548.55 g/mol
Exact Mass548.24
IUPAC Name(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](NCCN)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31F7N4O/c1-15-10-20(27)4-5-22(15)23-14-21(35-8-7-34)6-9-37(23)24(38)36(3)16(2)17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h4-5,10-13,16,21,23,35H,6-9,14,34H2,1-3H3/t16-,21+,23-/m1/s1
InChIKeyGODSBGCJNBWFHI-XORNHQRDSA-N
XLogP6.04
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide with MolForge

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Related Compounds

Amperozide
CID 73333
Casopitant
CID 9917021
Vestipitant
CID 9832383
Amperozide Hydrochloride
CID 73334
Vestipitant Mesylate
CID 24969622
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 118753385) is (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](NCCN)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is GODSBGCJNBWFHI-XORNHQRDSA-N. The full InChI is InChI=1S/C26H31F7N4O/c1-15-10-20(27)4-5-22(15)23-14-21(35-8-7-34)6-9-37(23)24(38)36(3)16(2)17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h4-5,10-13,16,21,23,35H,6-9,14,34H2,1-3H3/t16-,21+,23-/m1/s1.
What are the key properties of (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 118753385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).