N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C22H17ClF3N5O3 — CID 70854591

IUPACN-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ncc(Oc3ccccc3C(F)(F)F)cc2Cl)CC1)c1cncnc1
InChIInChI=1S/C22H17ClF3N5O3/c23-16-7-14(34-18-4-2-1-3-15(18)22(24,25)26)10-29-17(16)11-30-20(33)21(5-6-21)31-19(32)13-8-27-12-28-9-13/h1-4,7-10,12H,5-6,11H2,(H,30,33)(H,31,32)
InChIKeyZXCLALSEIPYANJ-UHFFFAOYSA-N
MW491.86 g/mol
LogP3.91
Rot. Bonds7

About N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 70854591) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID70854591
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC NameN-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ncc(Oc3ccccc3C(F)(F)F)cc2Cl)CC1)c1cncnc1
InChIInChI=1S/C22H17ClF3N5O3/c23-16-7-14(34-18-4-2-1-3-15(18)22(24,25)26)10-29-17(16)11-30-20(33)21(5-6-21)31-19(32)13-8-27-12-28-9-13/h1-4,7-10,12H,5-6,11H2,(H,30,33)(H,31,32)
InChIKeyZXCLALSEIPYANJ-UHFFFAOYSA-N
XLogP3.91
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 70854591) is N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCc2ncc(Oc3ccccc3C(F)(F)F)cc2Cl)CC1)c1cncnc1.
What is the InChIKey of N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is ZXCLALSEIPYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c23-16-7-14(34-18-4-2-1-3-15(18)22(24,25)26)10-29-17(16)11-30-20(33)21(5-6-21)31-19(32)13-8-27-12-28-9-13/h1-4,7-10,12H,5-6,11H2,(H,30,33)(H,31,32).
What are the key properties of N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 491.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70854591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).