N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

C32H29F6N5O4 — CID 23519945

IUPACN-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@H](c1nc2c(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCCN2)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F6N5O4/c1-20(42(18-22-4-2-14-39-17-22)27(44)16-21-6-10-25(11-7-21)47-32(36,37)38)29-41-28-26(5-3-15-40-28)30(45)43(29)23-8-12-24(13-9-23)46-19-31(33,34)35/h2,4,6-14,17,20,40H,3,5,15-16,18-19H2,1H3/t20-/m1/s1
InChIKeyDOOGEPWMLMMCTJ-HXUWFJFHSA-N
MW661.60 g/mol
LogP6.16
Rot. Bonds10

About N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 23519945) has the molecular formula C32H29F6N5O4 and a molecular weight of 661.60 g/mol. Its IUPAC name is N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID23519945
Molecular FormulaC32H29F6N5O4
Molecular Weight661.60 g/mol
Exact Mass661.21
IUPAC NameN-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@H](c1nc2c(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCCN2)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F6N5O4/c1-20(42(18-22-4-2-14-39-17-22)27(44)16-21-6-10-25(11-7-21)47-32(36,37)38)29-41-28-26(5-3-15-40-28)30(45)43(29)23-8-12-24(13-9-23)46-19-31(33,34)35/h2,4,6-14,17,20,40H,3,5,15-16,18-19H2,1H3/t20-/m1/s1
InChIKeyDOOGEPWMLMMCTJ-HXUWFJFHSA-N
XLogP6.16
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 23519945) is N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is C[C@H](c1nc2c(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCCN2)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is DOOGEPWMLMMCTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H29F6N5O4/c1-20(42(18-22-4-2-14-39-17-22)27(44)16-21-6-10-25(11-7-21)47-32(36,37)38)29-41-28-26(5-3-15-40-28)30(45)43(29)23-8-12-24(13-9-23)46-19-31(33,34)35/h2,4,6-14,17,20,40H,3,5,15-16,18-19H2,1H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 661.60 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 23519945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).