N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

C30H31F3N4O2 — CID 44534168

IUPACN-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c1)CC2
InChIInChI=1S/C30H31F3N4O2/c1-20-16-22-10-15-37(27(22)18-26(20)30(31,32)33)29(39)35-25-9-5-8-23(17-25)28(38)34-24-11-13-36(14-12-24)19-21-6-3-2-4-7-21/h2-9,16-18,24H,10-15,19H2,1H3,(H,34,38)(H,35,39)
InChIKeyMPEJCPFTSQOUEY-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.00
Rot. Bonds5

About N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (PubChem CID 44534168) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
PubChem CID44534168
Molecular FormulaC30H31F3N4O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC NameN-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c1)CC2
InChIInChI=1S/C30H31F3N4O2/c1-20-16-22-10-15-37(27(22)18-26(20)30(31,32)33)29(39)35-25-9-5-8-23(17-25)28(38)34-24-11-13-36(14-12-24)19-21-6-3-2-4-7-21/h2-9,16-18,24H,10-15,19H2,1H3,(H,34,38)(H,35,39)
InChIKeyMPEJCPFTSQOUEY-UHFFFAOYSA-N
XLogP6.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (CID 44534168) is N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c1)CC2.
What is the InChIKey of N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is MPEJCPFTSQOUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-20-16-22-10-15-37(27(22)18-26(20)30(31,32)33)29(39)35-25-9-5-8-23(17-25)28(38)34-24-11-13-36(14-12-24)19-21-6-3-2-4-7-21/h2-9,16-18,24H,10-15,19H2,1H3,(H,34,38)(H,35,39).
What are the key properties of N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 44534168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).