tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

C26H29ClF3N5O3 — CID 147157776

IUPACtert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COc2c(Cl)ncnc2-c2cnn(-c3ccccc3C(F)(F)F)c2)CC1
InChIInChI=1S/C26H29ClF3N5O3/c1-25(2,3)38-24(36)34-18-10-8-16(9-11-18)14-37-22-21(31-15-32-23(22)27)17-12-33-35(13-17)20-7-5-4-6-19(20)26(28,29)30/h4-7,12-13,15-16,18H,8-11,14H2,1-3H3,(H,34,36)
InChIKeyBVFTWTQXNGTUNH-UHFFFAOYSA-N
MW552.00 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (PubChem CID 147157776) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
PubChem CID147157776
Molecular FormulaC26H29ClF3N5O3
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Nametert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COc2c(Cl)ncnc2-c2cnn(-c3ccccc3C(F)(F)F)c2)CC1
InChIInChI=1S/C26H29ClF3N5O3/c1-25(2,3)38-24(36)34-18-10-8-16(9-11-18)14-37-22-21(31-15-32-23(22)27)17-12-33-35(13-17)20-7-5-4-6-19(20)26(28,29)30/h4-7,12-13,15-16,18H,8-11,14H2,1-3H3,(H,34,36)
InChIKeyBVFTWTQXNGTUNH-UHFFFAOYSA-N
XLogP6.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (CID 147157776) is tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(COc2c(Cl)ncnc2-c2cnn(-c3ccccc3C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The InChIKey is BVFTWTQXNGTUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3/c1-25(2,3)38-24(36)34-18-10-8-16(9-11-18)14-37-22-21(31-15-32-23(22)27)17-12-33-35(13-17)20-7-5-4-6-19(20)26(28,29)30/h4-7,12-13,15-16,18H,8-11,14H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate has a molecular weight of 552.00 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is sourced from PubChem (CID 147157776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).