(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide

C18H25F6N7O2 — CID 169172821

IUPAC(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide
SMILESCOCC(C1=CNNN1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C2CCC(F)(F)CC2)c(F)n1
InChIInChI=1S/C18H25F6N7O2/c1-33-8-13(12-6-26-29-31(12)9-18(22,23)24)30-7-11(15(19)28-30)27-16(32)14(25)10-2-4-17(20,21)5-3-10/h6-7,10,13-14,26,29H,2-5,8-9,25H2,1H3,(H,27,32)/t13?,14-/m0/s1
InChIKeyHNXWPPCTOKOROU-KZUDCZAMSA-N
MW485.43 g/mol
LogP2.03
Rot. Bonds8

About (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide

(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide (PubChem CID 169172821) has the molecular formula C18H25F6N7O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide
PubChem CID169172821
Molecular FormulaC18H25F6N7O2
Molecular Weight485.43 g/mol
Exact Mass485.20
IUPAC Name(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide
SMILESCOCC(C1=CNNN1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C2CCC(F)(F)CC2)c(F)n1
InChIInChI=1S/C18H25F6N7O2/c1-33-8-13(12-6-26-29-31(12)9-18(22,23)24)30-7-11(15(19)28-30)27-16(32)14(25)10-2-4-17(20,21)5-3-10/h6-7,10,13-14,26,29H,2-5,8-9,25H2,1H3,(H,27,32)/t13?,14-/m0/s1
InChIKeyHNXWPPCTOKOROU-KZUDCZAMSA-N
XLogP2.03
TPSA109.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide?
The IUPAC name of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide (CID 169172821) is (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide?
The canonical SMILES for (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide is COCC(C1=CNNN1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C2CCC(F)(F)CC2)c(F)n1.
What is the InChIKey of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide?
The InChIKey is HNXWPPCTOKOROU-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H25F6N7O2/c1-33-8-13(12-6-26-29-31(12)9-18(22,23)24)30-7-11(15(19)28-30)27-16(32)14(25)10-2-4-17(20,21)5-3-10/h6-7,10,13-14,26,29H,2-5,8-9,25H2,1H3,(H,27,32)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide?
(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide has a molecular weight of 485.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-4-yl]ethyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 169172821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).