[(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C32H38F3N5O — CID 90975980

IUPAC[(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H38F3N5O/c1-23(2)31(29(41)39-17-19-40(20-18-39)30-36-16-14-28(38-30)32(33,34)35)15-13-26(22-31)37-27(25-11-7-4-8-12-25)21-24-9-5-3-6-10-24/h3-12,14,16,23,26-27,37H,13,15,17-22H2,1-2H3/t26-,27?,31+/m1/s1
InChIKeyGPTFIPQJQHPDPP-XEQCXHIESA-N
MW565.68 g/mol
LogP5.91
Rot. Bonds8

About [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 90975980) has the molecular formula C32H38F3N5O and a molecular weight of 565.68 g/mol. Its IUPAC name is [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID90975980
Molecular FormulaC32H38F3N5O
Molecular Weight565.68 g/mol
Exact Mass565.30
IUPAC Name[(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H38F3N5O/c1-23(2)31(29(41)39-17-19-40(20-18-39)30-36-16-14-28(38-30)32(33,34)35)15-13-26(22-31)37-27(25-11-7-4-8-12-25)21-24-9-5-3-6-10-24/h3-12,14,16,23,26-27,37H,13,15,17-22H2,1-2H3/t26-,27?,31+/m1/s1
InChIKeyGPTFIPQJQHPDPP-XEQCXHIESA-N
XLogP5.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 90975980) is [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC(Cc2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is GPTFIPQJQHPDPP-XEQCXHIESA-N. The full InChI is InChI=1S/C32H38F3N5O/c1-23(2)31(29(41)39-17-19-40(20-18-39)30-36-16-14-28(38-30)32(33,34)35)15-13-26(22-31)37-27(25-11-7-4-8-12-25)21-24-9-5-3-6-10-24/h3-12,14,16,23,26-27,37H,13,15,17-22H2,1-2H3/t26-,27?,31+/m1/s1.
What are the key properties of [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 565.68 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(1,2-diphenylethylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90975980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).