[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C25H37F3N4O3 — CID 68596150

IUPAC[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@H]1CC[C@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1
InChIInChI=1S/C25H37F3N4O3/c1-17-16-35-13-6-20(17)30-19-4-7-24(15-19,23(2,3)34)22(33)32-11-9-31(10-12-32)21-14-18(5-8-29-21)25(26,27)28/h5,8,14,17,19-20,30,34H,4,6-7,9-13,15-16H2,1-3H3/t17?,19-,20?,24-/m0/s1
InChIKeyUUAJSQNQFQZIQB-JVSVATIWSA-N
MW498.59 g/mol
LogP3.07
Rot. Bonds5

About [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 68596150) has the molecular formula C25H37F3N4O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID68596150
Molecular FormulaC25H37F3N4O3
Molecular Weight498.59 g/mol
Exact Mass498.28
IUPAC Name[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@H]1CC[C@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1
InChIInChI=1S/C25H37F3N4O3/c1-17-16-35-13-6-20(17)30-19-4-7-24(15-19,23(2,3)34)22(33)32-11-9-31(10-12-32)21-14-18(5-8-29-21)25(26,27)28/h5,8,14,17,19-20,30,34H,4,6-7,9-13,15-16H2,1-3H3/t17?,19-,20?,24-/m0/s1
InChIKeyUUAJSQNQFQZIQB-JVSVATIWSA-N
XLogP3.07
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 68596150) is [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1COCCC1N[C@H]1CC[C@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1.
What is the InChIKey of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is UUAJSQNQFQZIQB-JVSVATIWSA-N. The full InChI is InChI=1S/C25H37F3N4O3/c1-17-16-35-13-6-20(17)30-19-4-7-24(15-19,23(2,3)34)22(33)32-11-9-31(10-12-32)21-14-18(5-8-29-21)25(26,27)28/h5,8,14,17,19-20,30,34H,4,6-7,9-13,15-16H2,1-3H3/t17?,19-,20?,24-/m0/s1.
What are the key properties of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.59 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).