N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C27H29ClF3N7O3 — CID 46212638

IUPACN-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5Cl)CC4)nc3)o2)C1
InChIInChI=1S/C27H29ClF3N7O3/c1-17-5-4-10-38(16-17)26-35-23(27(29,30)31)22(41-26)24(39)33-18-8-9-21(32-15-18)36-11-13-37(14-12-36)25(40)34-20-7-3-2-6-19(20)28/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3,(H,33,39)(H,34,40)
InChIKeyQOQXKDBAPQRJND-UHFFFAOYSA-N
MW592.02 g/mol
LogP5.58
Rot. Bonds5

About N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212638) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212638
Molecular FormulaC27H29ClF3N7O3
Molecular Weight592.02 g/mol
Exact Mass591.20
IUPAC NameN-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5Cl)CC4)nc3)o2)C1
InChIInChI=1S/C27H29ClF3N7O3/c1-17-5-4-10-38(16-17)26-35-23(27(29,30)31)22(41-26)24(39)33-18-8-9-21(32-15-18)36-11-13-37(14-12-36)25(40)34-20-7-3-2-6-19(20)28/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3,(H,33,39)(H,34,40)
InChIKeyQOQXKDBAPQRJND-UHFFFAOYSA-N
XLogP5.58
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.02
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212638) is N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5Cl)CC4)nc3)o2)C1.
What is the InChIKey of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is QOQXKDBAPQRJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3/c1-17-5-4-10-38(16-17)26-35-23(27(29,30)31)22(41-26)24(39)33-18-8-9-21(32-15-18)36-11-13-37(14-12-36)25(40)34-20-7-3-2-6-19(20)28/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3,(H,33,39)(H,34,40).
What are the key properties of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 592.02 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).