N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide

C32H50FN5O3 — CID 10053790

IUPACN-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)N2CCNC(C)(C)C2)CC1
InChIInChI=1S/C32H50FN5O3/c1-30(2,3)36-28(40)32(24-9-7-6-8-10-24)15-18-37(19-16-32)27(39)26(21-23-11-13-25(33)14-12-23)35-29(41)38-20-17-34-31(4,5)22-38/h11-14,24,26,34H,6-10,15-22H2,1-5H3,(H,35,41)(H,36,40)/t26-/m1/s1
InChIKeyVUOHNDNPGPLOST-AREMUKBSSA-N
MW571.78 g/mol
LogP4.23
Rot. Bonds6

About N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide

N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide (PubChem CID 10053790) has the molecular formula C32H50FN5O3 and a molecular weight of 571.78 g/mol. Its IUPAC name is N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
PubChem CID10053790
Molecular FormulaC32H50FN5O3
Molecular Weight571.78 g/mol
Exact Mass571.39
IUPAC NameN-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)N2CCNC(C)(C)C2)CC1
InChIInChI=1S/C32H50FN5O3/c1-30(2,3)36-28(40)32(24-9-7-6-8-10-24)15-18-37(19-16-32)27(39)26(21-23-11-13-25(33)14-12-23)35-29(41)38-20-17-34-31(4,5)22-38/h11-14,24,26,34H,6-10,15-22H2,1-5H3,(H,35,41)(H,36,40)/t26-/m1/s1
InChIKeyVUOHNDNPGPLOST-AREMUKBSSA-N
XLogP4.23
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide (CID 10053790) is N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)N2CCNC(C)(C)C2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide?
The InChIKey is VUOHNDNPGPLOST-AREMUKBSSA-N. The full InChI is InChI=1S/C32H50FN5O3/c1-30(2,3)36-28(40)32(24-9-7-6-8-10-24)15-18-37(19-16-32)27(39)26(21-23-11-13-25(33)14-12-23)35-29(41)38-20-17-34-31(4,5)22-38/h11-14,24,26,34H,6-10,15-22H2,1-5H3,(H,35,41)(H,36,40)/t26-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide?
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide has a molecular weight of 571.78 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 10053790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).