1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea

C17H17ClF3N5O — CID 153157010

IUPAC1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H17ClF3N5O/c18-14-8-11(17(19,20)21)9-23-15(14)26-6-3-12(4-7-26)24-16(27)25-13-2-1-5-22-10-13/h1-2,5,8-10,12H,3-4,6-7H2,(H2,24,25,27)
InChIKeyWBPMQTNGSRPZRK-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.94
Rot. Bonds3

About 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea

1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea (PubChem CID 153157010) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
PubChem CID153157010
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H17ClF3N5O/c18-14-8-11(17(19,20)21)9-23-15(14)26-6-3-12(4-7-26)24-16(27)25-13-2-1-5-22-10-13/h1-2,5,8-10,12H,3-4,6-7H2,(H2,24,25,27)
InChIKeyWBPMQTNGSRPZRK-UHFFFAOYSA-N
XLogP3.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea (CID 153157010) is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
The InChIKey is WBPMQTNGSRPZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c18-14-8-11(17(19,20)21)9-23-15(14)26-6-3-12(4-7-26)24-16(27)25-13-2-1-5-22-10-13/h1-2,5,8-10,12H,3-4,6-7H2,(H2,24,25,27).
What are the key properties of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea has a molecular weight of 399.80 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 153157010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).