[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid

C19H26F3N5O3 — CID 68599203

IUPAC[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](NC(=O)O)C1
InChIInChI=1S/C19H26F3N5O3/c1-12(2)18(4-3-13(10-18)25-17(29)30)16(28)27-7-5-26(6-8-27)15-9-14(19(20,21)22)23-11-24-15/h9,11-13,25H,3-8,10H2,1-2H3,(H,29,30)/t13-,18+/m1/s1
InChIKeyVSHGJLMRYIXNDG-ACJLOTCBSA-N
MW429.44 g/mol
LogP2.61
Rot. Bonds4

About [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid

[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid (PubChem CID 68599203) 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-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
PubChem CID68599203
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](NC(=O)O)C1
InChIInChI=1S/C19H26F3N5O3/c1-12(2)18(4-3-13(10-18)25-17(29)30)16(28)27-7-5-26(6-8-27)15-9-14(19(20,21)22)23-11-24-15/h9,11-13,25H,3-8,10H2,1-2H3,(H,29,30)/t13-,18+/m1/s1
InChIKeyVSHGJLMRYIXNDG-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-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The IUPAC name of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid (CID 68599203) is [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The canonical SMILES for [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](NC(=O)O)C1.
What is the InChIKey of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The InChIKey is VSHGJLMRYIXNDG-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H26F3N5O3/c1-12(2)18(4-3-13(10-18)25-17(29)30)16(28)27-7-5-26(6-8-27)15-9-14(19(20,21)22)23-11-24-15/h9,11-13,25H,3-8,10H2,1-2H3,(H,29,30)/t13-,18+/m1/s1.
What are the key properties of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-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-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 68599203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).