[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid

C19H26F3N5O3 — CID 68610504

IUPAC[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
SMILESCC(C)[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC(=O)O)C1
InChIInChI=1S/C19H26F3N5O3/c1-12(2)18(5-3-13(11-18)24-17(29)30)15(28)26-7-9-27(10-8-26)16-23-6-4-14(25-16)19(20,21)22/h4,6,12-13,24H,3,5,7-11H2,1-2H3,(H,29,30)/t13-,18+/m1/s1
InChIKeyXERKMRQNKMQBCG-ACJLOTCBSA-N
MW429.44 g/mol
LogP2.61
Rot. Bonds4

About [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid

[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid (PubChem CID 68610504) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
PubChem CID68610504
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
SMILESCC(C)[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC(=O)O)C1
InChIInChI=1S/C19H26F3N5O3/c1-12(2)18(5-3-13(11-18)24-17(29)30)15(28)26-7-9-27(10-8-26)16-23-6-4-14(25-16)19(20,21)22/h4,6,12-13,24H,3,5,7-11H2,1-2H3,(H,29,30)/t13-,18+/m1/s1
InChIKeyXERKMRQNKMQBCG-ACJLOTCBSA-N
XLogP2.61
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The IUPAC name of [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid (CID 68610504) is [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The canonical SMILES for [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid is CC(C)[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC(=O)O)C1.
What is the InChIKey of [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The InChIKey is XERKMRQNKMQBCG-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H26F3N5O3/c1-12(2)18(5-3-13(11-18)24-17(29)30)15(28)26-7-9-27(10-8-26)16-23-6-4-14(25-16)19(20,21)22/h4,6,12-13,24H,3,5,7-11H2,1-2H3,(H,29,30)/t13-,18+/m1/s1.
What are the key properties of [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid has a molecular weight of 429.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 68610504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).