cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

C24H28F3N5O3 — CID 118676089

IUPACcis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cncnc1)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1N(CCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)8-9-32(17-4-2-1-3-5-17)21-7-6-15(18-11-19(18)22(33)34)10-20(21)31-23(35)30-16-12-28-14-29-13-16/h6-7,10,12-14,17-19H,1-5,8-9,11H2,(H,33,34)(H2,30,31,35)/t18-,19-/m1/s1
InChIKeyKFQMVKMYOAUEQO-RTBURBONSA-N
MW491.51 g/mol
LogP5.40
Rot. Bonds8

About cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676089) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676089
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Namecis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cncnc1)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1N(CCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)8-9-32(17-4-2-1-3-5-17)21-7-6-15(18-11-19(18)22(33)34)10-20(21)31-23(35)30-16-12-28-14-29-13-16/h6-7,10,12-14,17-19H,1-5,8-9,11H2,(H,33,34)(H2,30,31,35)/t18-,19-/m1/s1
InChIKeyKFQMVKMYOAUEQO-RTBURBONSA-N
XLogP5.40
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 118676089) is cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1cncnc1)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1N(CCC(F)(F)F)C1CCCCC1.
What is the InChIKey of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KFQMVKMYOAUEQO-RTBURBONSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c25-24(26,27)8-9-32(17-4-2-1-3-5-17)21-7-6-15(18-11-19(18)22(33)34)10-20(21)31-23(35)30-16-12-28-14-29-13-16/h6-7,10,12-14,17-19H,1-5,8-9,11H2,(H,33,34)(H2,30,31,35)/t18-,19-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 491.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).