trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol

C16H18ClF3N4O2 — CID 154801140

IUPACtrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol
SMILESOCc1cc(N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)nc(C(F)(F)F)c1
InChIInChI=1S/C16H18ClF3N4O2/c17-11-5-21-24(7-11)6-9-1-12(13(26)2-9)22-15-4-10(8-25)3-14(23-15)16(18,19)20/h3-5,7,9,12-13,25-26H,1-2,6,8H2,(H,22,23)/t9?,12-,13-/m1/s1
InChIKeyPFGHQFLMQZAJJT-VFVWQQSLSA-N
MW390.79 g/mol
LogP2.69
Rot. Bonds5

About trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol

trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol (PubChem CID 154801140) has the molecular formula C16H18ClF3N4O2 and a molecular weight of 390.79 g/mol. Its IUPAC name is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol
PubChem CID154801140
Molecular FormulaC16H18ClF3N4O2
Molecular Weight390.79 g/mol
Exact Mass390.11
IUPAC Nametrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol
SMILESOCc1cc(N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)nc(C(F)(F)F)c1
InChIInChI=1S/C16H18ClF3N4O2/c17-11-5-21-24(7-11)6-9-1-12(13(26)2-9)22-15-4-10(8-25)3-14(23-15)16(18,19)20/h3-5,7,9,12-13,25-26H,1-2,6,8H2,(H,22,23)/t9?,12-,13-/m1/s1
InChIKeyPFGHQFLMQZAJJT-VFVWQQSLSA-N
XLogP2.69
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol (CID 154801140) is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol is OCc1cc(N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)nc(C(F)(F)F)c1.
What is the InChIKey of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol?
The InChIKey is PFGHQFLMQZAJJT-VFVWQQSLSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2/c17-11-5-21-24(7-11)6-9-1-12(13(26)2-9)22-15-4-10(8-25)3-14(23-15)16(18,19)20/h3-5,7,9,12-13,25-26H,1-2,6,8H2,(H,22,23)/t9?,12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol?
trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol has a molecular weight of 390.79 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol is sourced from PubChem (CID 154801140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).