2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide

C27H24ClF6N3O2 — CID 57271285

IUPAC2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide
SMILESNC(=O)CC1(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)cc3)C2)C=CC=N1
InChIInChI=1S/C27H24ClF6N3O2/c28-21-4-2-16(3-5-21)10-22-14-18(25(15-23(35)38)7-1-8-36-25)6-9-37(22)24(39)17-11-19(26(29,30)31)13-20(12-17)27(32,33)34/h1-5,7-8,11-13,18,22H,6,9-10,14-15H2,(H2,35,38)
InChIKeyNRZJDXCXTCQJIZ-UHFFFAOYSA-N
MW571.95 g/mol
LogP6.10
Rot. Bonds6

About 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide

2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide (PubChem CID 57271285) has the molecular formula C27H24ClF6N3O2 and a molecular weight of 571.95 g/mol. Its IUPAC name is 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide
PubChem CID57271285
Molecular FormulaC27H24ClF6N3O2
Molecular Weight571.95 g/mol
Exact Mass571.15
IUPAC Name2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide
SMILESNC(=O)CC1(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)cc3)C2)C=CC=N1
InChIInChI=1S/C27H24ClF6N3O2/c28-21-4-2-16(3-5-21)10-22-14-18(25(15-23(35)38)7-1-8-36-25)6-9-37(22)24(39)17-11-19(26(29,30)31)13-20(12-17)27(32,33)34/h1-5,7-8,11-13,18,22H,6,9-10,14-15H2,(H2,35,38)
InChIKeyNRZJDXCXTCQJIZ-UHFFFAOYSA-N
XLogP6.10
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide (CID 57271285) is 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide is NC(=O)CC1(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)cc3)C2)C=CC=N1.
What is the InChIKey of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide?
The InChIKey is NRZJDXCXTCQJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF6N3O2/c28-21-4-2-16(3-5-21)10-22-14-18(25(15-23(35)38)7-1-8-36-25)6-9-37(22)24(39)17-11-19(26(29,30)31)13-20(12-17)27(32,33)34/h1-5,7-8,11-13,18,22H,6,9-10,14-15H2,(H2,35,38).
What are the key properties of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide?
2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide has a molecular weight of 571.95 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide is sourced from PubChem (CID 57271285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).